6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C46H46ClF4N7O3 — CID 146625152

IUPAC6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CCNC[C@@H]5C)nc(Oc5cccc6c5CCN(C)C6)nc4c3F)n2)cc1
InChIInChI=1S/C46H46ClF4N7O3/c1-27-21-38(57(24-29-9-13-32(59-4)14-10-29)25-30-11-15-33(60-5)16-12-30)53-43(40(27)46(49,50)51)39-36(47)22-35-42(41(39)48)54-45(55-44(35)58-20-18-52-23-28(58)2)61-37-8-6-7-31-26-56(3)19-17-34(31)37/h6-16,21-22,28,52H,17-20,23-26H2,1-5H3/t28-/m0/s1
InChIKeyBEENCFQRTJGTRE-NDEPHWFRSA-N
MW856.37 g/mol
LogP9.61
Rot. Bonds11

About 6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 146625152) has the molecular formula C46H46ClF4N7O3 and a molecular weight of 856.37 g/mol. Its IUPAC name is 6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID146625152
Molecular FormulaC46H46ClF4N7O3
Molecular Weight856.37 g/mol
Exact Mass855.33
IUPAC Name6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CCNC[C@@H]5C)nc(Oc5cccc6c5CCN(C)C6)nc4c3F)n2)cc1
InChIInChI=1S/C46H46ClF4N7O3/c1-27-21-38(57(24-29-9-13-32(59-4)14-10-29)25-30-11-15-33(60-5)16-12-30)53-43(40(27)46(49,50)51)39-36(47)22-35-42(41(39)48)54-45(55-44(35)58-20-18-52-23-28(58)2)61-37-8-6-7-31-26-56(3)19-17-34(31)37/h6-16,21-22,28,52H,17-20,23-26H2,1-5H3/t28-/m0/s1
InChIKeyBEENCFQRTJGTRE-NDEPHWFRSA-N
XLogP9.61
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.37
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 146625152) is 6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CCNC[C@@H]5C)nc(Oc5cccc6c5CCN(C)C6)nc4c3F)n2)cc1.
What is the InChIKey of 6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BEENCFQRTJGTRE-NDEPHWFRSA-N. The full InChI is InChI=1S/C46H46ClF4N7O3/c1-27-21-38(57(24-29-9-13-32(59-4)14-10-29)25-30-11-15-33(60-5)16-12-30)53-43(40(27)46(49,50)51)39-36(47)22-35-42(41(39)48)54-45(55-44(35)58-20-18-52-23-28(58)2)61-37-8-6-7-31-26-56(3)19-17-34(31)37/h6-16,21-22,28,52H,17-20,23-26H2,1-5H3/t28-/m0/s1.
What are the key properties of 6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 856.37 g/mol, XLogP of 9.61, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 146625152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).